N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002324
- Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]prop-2-enamide
- Molecular Formula
- C20H15BrN4O2
- Molecular Weight
- 422.04 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-bromoanilino)-3-cyano-7-methoxy-6-quinolyl]prop-2-enamide
- InChI
- InChI=1S/C20H15BrN4O2/c1-3-19(26)25-17-8-15-16(9-18(17)27-2)23-11-12(10-22)20(15)24-14-6-4-5-13(21)7-14/h3-9,11H,1H2,2H3,(H,23,24)(H,25,26)
- InChI Key
- HKLOKSUROGEMSK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
422.04 g/mol
Computed by RDKit
- logP
-
4.16
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
87.04 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.